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13395-19-2 molecular structure
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3-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol

ChemBase ID: 144042
Molecular Formular: C11H14N2O
Molecular Mass: 190.24166
Monoisotopic Mass: 190.11061308
SMILES and InChIs

SMILES:
Cc1ccc2c(c1)nc([nH]2)CCCO
Canonical SMILES:
OCCCc1nc2c([nH]1)ccc(c2)C
InChI:
InChI=1S/C11H14N2O/c1-8-4-5-9-10(7-8)13-11(12-9)3-2-6-14/h4-5,7,14H,2-3,6H2,1H3,(H,12,13)
InChIKey:
JAGPUKBUCSGTCH-UHFFFAOYSA-N

Cite this record

CBID:144042 http://www.chembase.cn/molecule-144042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol
IUPAC Traditional name
3-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol
Synonyms
3-(5-Methyl-1H-benzimidazol-2-yl)propan-1-ol
3-(5-methyl-1H-benzimidazol-2-yl)propan-1-ol
CAS Number
13395-19-2
MDL Number
MFCD06150295
MFCD20502471
PubChem SID
162238259
PubChem CID
4697731

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4697731 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.8027725  H Acceptors
H Donor LogD (pH = 5.5) 0.6466383 
LogD (pH = 7.4) 1.5449644  Log P 1.604416 
Molar Refractivity 55.607 cm3 Polarizability 22.488997 Å3
Polar Surface Area 48.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C11H14N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00449 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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